General Information of the Compound
| Compound ID |
CP0570439
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| Compound Name |
2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl 4-methylpiperazine-1-carbodithioate
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| Structure |
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| Formula |
C27H30FN7O2S2
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| Molecular Weight |
567.716
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| Canonical SMILES |
CN1CCN(CC1)C(=S)SCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
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| InChI |
InChI=1S/C27H30FN7O2S2/c1-3-24(36)30-20-5-4-6-21(17-20)31-25-23(28)18-29-26(33-25)32-19-7-9-22(10-8-19)37-15-16-39-27(38)35-13-11-34(2)12-14-35/h3-10,17-18H,1,11-16H2,2H3,(H,30,36)(H2,29,31,32,33)
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| InChIKey |
XWPVCUNSIFCTKU-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound